title: DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds.
abstract: A number of diazenedicarboxylates have been studied by multinuclear magnetic resonance ((17)O, (15)N, (13)C) and compared with analogous fumaric, maleic, and phthalic diesters; the investigation of selected compounds of these classes was complemented by density functional theory (DFT) calculations using a polarizable continuum model (PCM) for the solvent, employing the PBE0 functional together with the 6-311G(d,p) basis set for geometry optimization, and the 6-311 + G(2d,p) basis set for calculating the NMR shielding using the gauge-including atomic orbital (GIAO) method. This combined approach provided important information about the preferred conformations in chloroform and their influence on the NMR parameters.
authors.affiliation: Dipartimento di Scienze Chimiche, Università di Cagliari, Complesso Universitario, S.S. 554, Bivio per Sestu, I-09042 Monserrato, CA, Italy. fmocci@unica.it;
authors.forename: Francesca
authors.initials: F
authors.lastname: Mocci
authors.forename: Michele
authors.initials: M
authors.lastname: Usai
authors.forename: Giovanni
authors.initials: G
authors.lastname: Cerioni